Leveraging Cheminformatics Strategies for Inorganic Discovery: Application to Redox Potential Design
Virtual high throughput screening, typically driven by first-principles, density functional theory calculations, has emerged as a powerful tool for the discovery of new materials. Although the computational materials science community has benefited from open source tools for the rapid structure gene...
| Main Authors: | , , , , |
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| Other Authors: | |
| Format: | Article |
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American Chemical Society (ACS)
2020
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| Online Access: | https://hdl.handle.net/1721.1/123859 |